7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

C36H61FO3 — CID 18633553

IUPAC7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C36H61FO3/c1-3-5-7-25-39-31-13-9-27(10-14-31)29-17-21-35(22-18-29)33(37)36(34(35)38)23-19-30(20-24-36)28-11-15-32(16-12-28)40-26-8-6-4-2/h27-33H,3-26H2,1-2H3
InChIKeyMENUNJJODYGARA-UHFFFAOYSA-N
MW560.88 g/mol
LogP9.79
Rot. Bonds12

About 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633553) has the molecular formula C36H61FO3 and a molecular weight of 560.88 g/mol. Its IUPAC name is 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633553
Molecular FormulaC36H61FO3
Molecular Weight560.88 g/mol
Exact Mass560.46
IUPAC Name7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C36H61FO3/c1-3-5-7-25-39-31-13-9-27(10-14-31)29-17-21-35(22-18-29)33(37)36(34(35)38)23-19-30(20-24-36)28-11-15-32(16-12-28)40-26-8-6-4-2/h27-33H,3-26H2,1-2H3
InChIKeyMENUNJJODYGARA-UHFFFAOYSA-N
XLogP9.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.88
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one with MolForge

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Related Compounds

7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633515
7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
CID 18633609
3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633579
3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633493
7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 161175913
(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633669
heptoxycyclopropane
CID 54099544
14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633552
14-fluoro-3,11-dipentoxydispiro[5.1.58.16]tetradecane
CID 70427106
14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
CID 18633597
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-ethoxy-4-hexoxycyclohexane
CID 147022477

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 18633553) is 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is MENUNJJODYGARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61FO3/c1-3-5-7-25-39-31-13-9-27(10-14-31)29-17-21-35(22-18-29)33(37)36(34(35)38)23-19-30(20-24-36)28-11-15-32(16-12-28)40-26-8-6-4-2/h27-33H,3-26H2,1-2H3.
What are the key properties of 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 560.88 g/mol, XLogP of 9.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).